BBP-19008 Yellow

Cc1cc(N(C)c2cc(C)[nH]n2)nc(N2CCC(c3ccnc(Cl)n3)CC2)n1
0.440
Platform Score
2D Structure
BBP-19008
C19H23ClN8 | Exact mass: 398.1734
Key Metrics
-6.6
Vina (kcal/mol)
#2825
Docking Rank
1
Hinge Binder
87
TPSA
399
MW
1
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-6.62
kcal/mol (molecular docking)
Docking Rank#2825 of 1,249
Consensus Score0.1472
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight398.90 Da
TPSA86.7 A^2
HBD1
HBA7
SlogP3.41
Fsp30.421
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.673
SA Score3.12 (1=easy, 10=hard)
CNS MPO2.77 / 4.0
FormulaC19H23ClN8
Exact Mass398.1734
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv13
Best Source Score0.4978
Best Source Rank#865
Hinge Binder Aminopyrazole DAD
InChIKeyOWUAOSAGASWSNA-UHFFFAOYSA-N
Filter PassYes